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DF: Fachverband Dielektrische Festkörper
DF 12: Poster 1
DF 12.48: Poster
Tuesday, March 12, 2013, 10:30–13:30, Poster D
First-principles study of the structural stability of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds — •D. Zhang1, B. Yan1,2, S.-C. Wu1, J. Kuebler3, G. Kreiner1, and C. Felser1,2 — 1Max Planck Institute for Chemical Physics of Solids, Dresden, Germany — 2Johannes Gutenberg-Universität Mainz, Staudingerweg 9, 55128 Mainz, Germany — 3Institut für Festkörperphysik, Technische Universität Darmstadt, 64289 Darmstadt, Germany
We investigate the structural stability and magnetic properties of cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using the first-principles density-functional theory. We propose that the cubic phase plays an important role as an intermediate state in the phase transition from the hexagonal to the tetragonal phase. Consequently, Mn3Ga and Mn3Ge behave differently from Mn3Sn, because the relative energies of the cubic and hexagonal phases are different. These results agree with experimental observations from these three compounds. The weak ferromagnetism of the hexagonal phase and the perpendicular magnetocrystalline anisotropy of the tetragonal phase obtained in our calculations are also consistent with experiment.